[QE-users] epsilon.x

Fariba Islam ezqhaz at gmail.com
Tue Apr 7 17:57:16 CEST 2020


I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW still I
am receiving the previous error-
task #         0
     from grid_build : error #         1
     USPP are not implemented
And another question is where can I get norm-conserving pp?

On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <ezqhaz at gmail.com> wrote:

>   I am sorry I misunderstood the error, I thought it said I need to use
> USPP. But it said otherwise.
> Thanks for your help.
>
> On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari <nicola.marzari at epfl.ch>
> wrote:
>
>> On 07/04/2020 17:32, Fariba Islam wrote:
>> > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
>> > <
>> https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF> to
>>
>> > run scf and nscf for silicon. But when I run the epsilon.x the program
>> > crashes with the following error-
>> > task #         0
>> >       from grid_build : error #         1
>> >       USPP are not implemented
>>
>> What is the problem, in your opinion?
>>
>>                         nicola
>>
>>
>> ----------------------------------------------------------------------
>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>>
>
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